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4100-41-8

Basic Information
CAS No.: 4100-41-8
Name: 5-Amino-1,2,3-thiadiazole
Article Data: 9
Molecular Structure:
Molecular Structure of 4100-41-8 (5-Amino-1,2,3-thiadiazole)
Formula: C2H3N3S
Molecular Weight: 101.132
Synonyms: 1,2,3-Thiadiazole,5-amino- (7CI,8CI);1,2,3-Thiadiazol-5-amine;NSC 267217;
EINECS: 223-868-4
Density: 1.495 g/cm3
Melting Point: 224-235 °C (dec.)
Boiling Point: 239.8 °C at 760 mmHg
Flash Point: 98.9 °C
Appearance: white to light yellow crystal powder
PSA: 80.04000
LogP: 0.70150
Synthetic route

methyl 2-chloroethylhydrazinoformate

4100-41-8

1,2,3-thiadiazol-5-ylamine

Conditions
ConditionsYield
Stage #1: methyl 2-chloroethylhydrazinoformate With thionyl chloride; sodium hydroxide In chloroform at 30℃; pH=10; Cooling with ice;
Stage #2: With ammonia for 4h; Cooling with ice;
97.1%
13138-21-1

diazoacetonitrile

4100-41-8

1,2,3-thiadiazol-5-ylamine

Conditions
ConditionsYield
With hydrogen sulfide; triethylamine In tetrachloromethane; dichloromethane at -10℃; for 0.75h;73%
With triethylamine In hexane; dichloromethane
With triethylamine In hexane; dichloromethane
With sodium hydrogensulfide In ethanol
With sodium methylate In methanol
4100-40-7

N-[1,2,3]thiadiazol-5-yl-phthalimide

4100-41-8

1,2,3-thiadiazol-5-ylamine

Conditions
ConditionsYield
With hydrazine hydrate In ethanol
2039-13-6

(1,2,3-thiadiazole-5-yl)-carbamic acid phenylester

4100-41-8

1,2,3-thiadiazol-5-ylamine

Conditions
ConditionsYield
With magnesium oxide In water; acetone Heating;
13138-21-1

diazoacetonitrile

Diethyl amine

4100-41-8

1,2,3-thiadiazol-5-ylamine

Conditions
ConditionsYield
In dichloromethane
13138-21-1

diazoacetonitrile

sodium sulfide (Na2 S)

sodium sulfide (Na2 S)

4100-41-8

1,2,3-thiadiazol-5-ylamine

Conditions
ConditionsYield
In dichloromethane
4113-57-9

5-chloro-1,2,3-thiadiazole

4100-41-8

1,2,3-thiadiazol-5-ylamine

Conditions
ConditionsYield
With ammonia
4100-41-8

1,2,3-thiadiazol-5-ylamine

503-38-8

trichloromethyl chloroformate

1,2,3-thiadiazol-5-ylisocyanate

Conditions
ConditionsYield
In tetrahydrofuran at -10 - 30℃; for 0.666667h;95%
201230-82-2

carbon monoxide

106-49-0

p-toluidine

4100-41-8

1,2,3-thiadiazol-5-ylamine

51707-59-6

1-[1,2,3]thiadiazol-5-yl-3-p-tolyl-urea

Conditions
ConditionsYield
With selenium; oxygen; triethylamine In N,N-dimethyl-formamide at 100℃; for 8h;74%
201230-82-2

carbon monoxide

104-94-9

4-methoxy-aniline

4100-41-8

1,2,3-thiadiazol-5-ylamine

C10H10N4O2S

Conditions
ConditionsYield
With selenium; oxygen; triethylamine In N,N-dimethyl-formamide at 100℃; for 8h;74%
Downstream Products
4113-57-9
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Specification

The 5-Amino-1,2,3-thiadiazole, with the CAS registry number 4100-41-8 and EINECS registry number 223-868-4, is also known as 5-Amino-1,2,3-thiadiazole. It is a kind of white to light yellow crystal powder, and the molecular formula of this chemical is C2H3N3S.

The physical properties of 5-Amino-1,2,3-thiadiazole are as following: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): -0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.85; (8)ACD/KOC (pH 7.4): 12.85; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.26 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 25.05 cm3; (15)Molar Volume: 67.6 cm3; (16)Polarizability: 9.93×10-24cm3; (17)Surface Tension: 83.6 dyne/cm; (18)Density: 1.495 g/cm3; (19)Flash Point: 98.9 °C; (20)Enthalpy of Vaporization: 47.68 kJ/mol; (21)Boiling Point: 239.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0392 mmHg at 25°C.

Preparation of 5-Amino-1,2,3-thiadiazole: This chemical can be prepared by diazoacetonitrile. The reaction will need reagents hydrogen sulfide and triethylamine, and the solvents CH2Cl2 and CCl4. The reaction time is 45 minutes with temperature of -10°C, and the yield is about 73%.

5-Amino-1,2,3-thiadiazole can be prepared by diazoacetonitrile

You can still convert the following datas into molecular structure:
(1)SMILES: n1nsc(N)c1
(2)InChI: InChI=1/C2H3N3S/c3-2-1-4-5-6-2/h1H,3H2
(3)InChIKey: PVGHNTXQMCYYGF-UHFFFAOYAK